prop-2-enyl (E,3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]hept-6-enoate

C37H60FN3O6SSi2 — CID 71315954

About prop-2-enyl (E,3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]hept-6-enoate

prop-2-enyl (E,3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]hept-6-enoate (PubChem CID 71315954) has the molecular formula C37H60FN3O6SSi2 and a molecular weight of 750.14 g/mol. Its IUPAC name is prop-2-enyl (E,3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]hept-6-enoate.

Molecular Properties

• Compound Name: prop-2-enyl (E,3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]hept-6-enoate
• PubChem CID: 71315954
• Molecular Formula: C37H60FN3O6SSi2
• Molecular Weight: 750.14 g/mol
• Exact Mass: 749.37
• IUPAC Name: prop-2-enyl (E,3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]hept-6-enoate
• SMILES: C=CCOC(=O)C[C@H](C[C@H](/C=C/c1c(-c2ccc(F)cc2)nc(N(C)S(C)(=O)=O)nc1C(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C37H60FN3O6SSi2/c1-16-23-45-32(42)25-30(47-50(14,15)37(7,8)9)24-29(46-49(12,13)36(4,5)6)21-22-31-33(26(2)3)39-35(41(10)48(11,43)44)40-34(31)27-17-19-28(38)20-18-27/h16-22,26,29-30H,1,23-25H2,2-15H3/b22-21+/t29-,30-/m0/s1
• InChIKey: HOCCCCYDOXNZRG-SQJYCXMMSA-N
• XLogP: 9.11
• TPSA: 107.92 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.14
LogP ≤ 5	9.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (E,3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]hept-6-enoate?

The IUPAC name of prop-2-enyl (E,3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]hept-6-enoate (CID 71315954) is prop-2-enyl (E,3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]hept-6-enoate.

What is the SMILES notation for prop-2-enyl (E,3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]hept-6-enoate?

The canonical SMILES for prop-2-enyl (E,3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]hept-6-enoate is C=CCOC(=O)C[C@H](C[C@H](/C=C/c1c(-c2ccc(F)cc2)nc(N(C)S(C)(=O)=O)nc1C(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of prop-2-enyl (E,3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]hept-6-enoate?

The InChIKey is HOCCCCYDOXNZRG-SQJYCXMMSA-N. The full InChI is InChI=1S/C37H60FN3O6SSi2/c1-16-23-45-32(42)25-30(47-50(14,15)37(7,8)9)24-29(46-49(12,13)36(4,5)6)21-22-31-33(26(2)3)39-35(41(10)48(11,43)44)40-34(31)27-17-19-28(38)20-18-27/h16-22,26,29-30H,1,23-25H2,2-15H3/b22-21+/t29-,30-/m0/s1.

What are the key properties of prop-2-enyl (E,3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]hept-6-enoate?

prop-2-enyl (E,3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]hept-6-enoate has a molecular weight of 750.14 g/mol, XLogP of 9.11, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (E,3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]hept-6-enoate is sourced from PubChem (CID 71315954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).